4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile

C117H129N25O15 — CID 158088757

IUPAC4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCC(O)C(=O)N1CCC(Oc2ccc(-c3nccc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)CC1.CNC(=O)c1ccc(Nc2ccnc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)cc1.COc1cc(Nc2ccnc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1OC1CCN(C(=O)CO)CC1
InChIInChI=1S/C32H37N7O4.C31H35N7O4.C30H34N6O4.C24H23N5O3/c1-22(40)32(41)39-12-9-28(10-13-39)43-29-7-2-23(18-24(29)19-33)31-34-11-8-30(36-31)35-25-3-5-26(6-4-25)37-14-16-38(17-15-37)27-20-42-21-27;32-18-23-17-22(1-6-28(23)42-27-8-11-38(12-9-27)30(40)19-39)31-33-10-7-29(35-31)34-24-2-4-25(5-3-24)36-13-15-37(16-14-36)26-20-41-21-26;1-37-28-17-23(3-4-26(28)36-12-10-35(11-13-36)24-19-39-20-24)33-29-6-9-32-30(34-29)21-2-5-27(22(16-21)18-31)40-25-7-14-38-15-8-25;1-26-24(30)16-2-5-19(6-3-16)28-22-8-11-27-23(29-22)17-4-7-21(18(14-17)15-25)32-20-9-12-31-13-10-20/h2-8,11,18,22,27-28,40H,9-10,12-17,20-21H2,1H3,(H,34,35,36);1-7,10,17,26-27,39H,8-9,11-16,19-21H2,(H,33,34,35);2-6,9,16-17,24-25H,7-8,10-15,19-20H2,1H3,(H,32,33,34);2-8,11,14,20H,9-10,12-13H2,1H3,(H,26,30)(H,27,28,29)
InChIKeyFNVKMJBFUCGHEG-UHFFFAOYSA-N
MW2125.48 g/mol
LogP13.19
Rot. Bonds30

About 4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile

4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 158088757) has the molecular formula C117H129N25O15 and a molecular weight of 2125.48 g/mol. Its IUPAC name is 4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID158088757
Molecular FormulaC117H129N25O15
Molecular Weight2125.48 g/mol
Exact Mass2124.01
IUPAC Name4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCC(O)C(=O)N1CCC(Oc2ccc(-c3nccc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)CC1.CNC(=O)c1ccc(Nc2ccnc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)cc1.COc1cc(Nc2ccnc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1OC1CCN(C(=O)CO)CC1
InChIInChI=1S/C32H37N7O4.C31H35N7O4.C30H34N6O4.C24H23N5O3/c1-22(40)32(41)39-12-9-28(10-13-39)43-29-7-2-23(18-24(29)19-33)31-34-11-8-30(36-31)35-25-3-5-26(6-4-25)37-14-16-38(17-15-37)27-20-42-21-27;32-18-23-17-22(1-6-28(23)42-27-8-11-38(12-9-27)30(40)19-39)31-33-10-7-29(35-31)34-24-2-4-25(5-3-24)36-13-15-37(16-14-36)26-20-41-21-26;1-37-28-17-23(3-4-26(28)36-12-10-35(11-13-36)24-19-39-20-24)33-29-6-9-32-30(34-29)21-2-5-27(22(16-21)18-31)40-25-7-14-38-15-8-25;1-26-24(30)16-2-5-19(6-3-16)28-22-8-11-27-23(29-22)17-4-7-21(18(14-17)15-25)32-20-9-12-31-13-10-20/h2-8,11,18,22,27-28,40H,9-10,12-17,20-21H2,1H3,(H,34,35,36);1-7,10,17,26-27,39H,8-9,11-16,19-21H2,(H,33,34,35);2-6,9,16-17,24-25H,7-8,10-15,19-20H2,1H3,(H,32,33,34);2-8,11,14,20H,9-10,12-13H2,1H3,(H,26,30)(H,27,28,29)
InChIKeyFNVKMJBFUCGHEG-UHFFFAOYSA-N
XLogP13.19
TPSA468.32 Ų
H-Bond Donors7
H-Bond Acceptors37
Rotatable Bonds30
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002125.48
LogP ≤ 513.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile with MolForge

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Related Compounds

US10253019, Example 390
CID 138525400
2-[(3R,4S)-1-[(2R)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
CID 121262185
2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
CID 121262187
2-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
CID 121262190
2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
CID 121262203
2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
CID 121262204
2-[(3R,4S)-3-fluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
CID 121262206
2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
CID 121262208
5-[4-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile
CID 121262249
5-[4-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile
CID 121262260
5-[4-[3-(difluoromethoxy)-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile
CID 121262348
5-[4-[3-(difluoromethoxy)-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile
CID 121262349

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile (CID 158088757) is 4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile is CC(O)C(=O)N1CCC(Oc2ccc(-c3nccc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)CC1.CNC(=O)c1ccc(Nc2ccnc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)cc1.COc1cc(Nc2ccnc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1OC1CCN(C(=O)CO)CC1.
What is the InChIKey of 4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is FNVKMJBFUCGHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O4.C31H35N7O4.C30H34N6O4.C24H23N5O3/c1-22(40)32(41)39-12-9-28(10-13-39)43-29-7-2-23(18-24(29)19-33)31-34-11-8-30(36-31)35-25-3-5-26(6-4-25)37-14-16-38(17-15-37)27-20-42-21-27;32-18-23-17-22(1-6-28(23)42-27-8-11-38(12-9-27)30(40)19-39)31-33-10-7-29(35-31)34-24-2-4-25(5-3-24)36-13-15-37(16-14-36)26-20-41-21-26;1-37-28-17-23(3-4-26(28)36-12-10-35(11-13-36)24-19-39-20-24)33-29-6-9-32-30(34-29)21-2-5-27(22(16-21)18-31)40-25-7-14-38-15-8-25;1-26-24(30)16-2-5-19(6-3-16)28-22-8-11-27-23(29-22)17-4-7-21(18(14-17)15-25)32-20-9-12-31-13-10-20/h2-8,11,18,22,27-28,40H,9-10,12-17,20-21H2,1H3,(H,34,35,36);1-7,10,17,26-27,39H,8-9,11-16,19-21H2,(H,33,34,35);2-6,9,16-17,24-25H,7-8,10-15,19-20H2,1H3,(H,32,33,34);2-8,11,14,20H,9-10,12-13H2,1H3,(H,26,30)(H,27,28,29).
What are the key properties of 4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile?
4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 2125.48 g/mol, XLogP of 13.19, 30 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 158088757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).